quant-met 0.0.20__tar.gz → 0.0.21__tar.gz

{quant_met-0.0.20 → quant_met-0.0.21}/CHANGELOG.rst

@@ -2,6 +2,21 @@
 ..
 .. SPDX-License-Identifier: MIT
 
+.. _changelog-0.0.21:
+
+0.0.21 — 2025-03-07
+-------------------
+
+Changed
+^^^^^^^
+
+- Moved calculation of quantum metric into the Hamiltonian
+
+Fixed
+^^^^^
+
+- Fix one wrong conjugate in calculation of SF weight
+
 .. _changelog-0.0.20:
 
 0.0.20 — 2025-03-07

{quant_met-0.0.20 → quant_met-0.0.21}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: quant-met
-Version: 0.0.20
+Version: 0.0.21
 Summary: Calculate superconductivity in flat-band systems.
 Author-email: Tjark Sievers <tsievers@physnet.uni-hamburg.de>
 License-File: LICENSE.txt

quant_met-0.0.21/edipack2triqs/pyproject.toml.license

@@ -0,0 +1,3 @@
+SPDX-FileCopyrightText: 2025 Tjark Sievers
+
+SPDX-License-Identifier: MIT

{quant_met-0.0.20 → quant_met-0.0.21}/pyproject.toml

@@ -4,7 +4,7 @@
 
 [project]
 name = "quant-met"
-version = "0.0.20"
+version = "0.0.21"
 description = "Calculate superconductivity in flat-band systems."
 authors = [{name="Tjark Sievers", email="tsievers@physnet.uni-hamburg.de"}]
 readme = "README.md"

{quant_met-0.0.20 → quant_met-0.0.21}/src/quant_met/mean_field/__init__.py

@@ -29,13 +29,11 @@ Functions
 
 from quant_met.mean_field import hamiltonians
 
-from .quantum_metric import quantum_metric
 from .search_crit_temp import search_crit_temp
 from .self_consistency import self_consistency_loop
 
 __all__ = [
     "hamiltonians",
-    "quantum_metric",
     "search_crit_temp",
     "self_consistency_loop",
 ]

{quant_met-0.0.20 → quant_met-0.0.21}/src/quant_met/mean_field/hamiltonians/base_hamiltonian.py

@@ -721,6 +721,65 @@ class BaseHamiltonian(Generic[GenericParameters], ABC):
 
         return c_mnpq
 
+    def calculate_quantum_metric(
+        self, k: npt.NDArray[np.floating], bands: list[int]
+    ) -> npt.NDArray[np.floating]:
+        """Calculate the quantum metric (geometric tensor) for specified bands.
+
+        This function computes the quantum geometric tensor associated with
+        the specified bands of a given Hamiltonian over a grid of k-points.
+        The output is a 2x2 matrix representing the quantum metric.
+
+        Parameters
+        ----------
+        h : BaseHamiltonian
+            Hamiltonian object used to compute Bloch states and their derivatives.
+        k : numpy.ndarray
+            Array of k points in the Brillouin zone.
+        bands : list of int
+            Indices of the bands for which the quantum metric is to be calculated.
+
+        Returns
+        -------
+        :class:`numpy.ndarray`
+            A 2x2 matrix representing the quantum metric.
+
+        Raises
+        ------
+        ValueError
+            If `bands` contains invalid indices or `k_grid` is empty.
+        """
+        energies, bloch = self.diagonalize_nonint(k)
+
+        number_k_points = len(k)
+
+        quantum_geom_tensor = np.zeros(shape=(2, 2), dtype=np.complex128)
+
+        for band in bands:
+            for i, direction_1 in enumerate(["x", "y"]):
+                h_derivative_direction_1 = self.hamiltonian_derivative(k=k, direction=direction_1)
+                for j, direction_2 in enumerate(["x", "y"]):
+                    h_derivative_direction_2 = self.hamiltonian_derivative(
+                        k=k, direction=direction_2
+                    )
+                    for k_index in range(len(k)):
+                        for n in [i for i in range(self.number_of_bands) if i != band]:
+                            quantum_geom_tensor[i, j] += (
+                                (
+                                    bloch[k_index][:, band].conjugate()
+                                    @ h_derivative_direction_1[k_index]
+                                    @ bloch[k_index][:, n]
+                                )
+                                * (
+                                    bloch[k_index][:, n].conjugate()
+                                    @ h_derivative_direction_2[k_index]
+                                    @ bloch[k_index][:, band]
+                                )
+                                / (energies[k_index][band] - energies[k_index][n]) ** 2
+                            )
+
+        return np.real(quantum_geom_tensor) / number_k_points
+
 
 def _fermi_dirac_derivative() -> float:
     return 0

{quant_met-0.0.20 → quant_met-0.0.21}/tests/test_quantum_metric.py

@@ -31,9 +31,9 @@ def test_quantum_metric_dressed_graphene(ndarrays_regression: NDArraysRegression
         )
     )
 
-    quantum_metric_0 = mean_field.quantum_metric(h=dressed_graphene_h, k=bz_grid, bands=[0])
-    quantum_metric_1 = mean_field.quantum_metric(h=dressed_graphene_h, k=bz_grid, bands=[1])
-    quantum_metric_2 = mean_field.quantum_metric(h=dressed_graphene_h, k=bz_grid, bands=[2])
+    quantum_metric_0 = dressed_graphene_h.calculate_quantum_metric(k=bz_grid, bands=[0])
+    quantum_metric_1 = dressed_graphene_h.calculate_quantum_metric(k=bz_grid, bands=[1])
+    quantum_metric_2 = dressed_graphene_h.calculate_quantum_metric(k=bz_grid, bands=[2])
 
     ndarrays_regression.check(
         {
@@ -62,8 +62,8 @@ def test_quantum_metric_graphene(ndarrays_regression: NDArraysRegressionFixture)
         )
     )
 
-    quantum_metric_0 = mean_field.quantum_metric(h=graphene_h, k=bz_grid, bands=[0])
-    quantum_metric_1 = mean_field.quantum_metric(h=graphene_h, k=bz_grid, bands=[1])
+    quantum_metric_0 = graphene_h.calculate_quantum_metric(k=bz_grid, bands=[0])
+    quantum_metric_1 = graphene_h.calculate_quantum_metric(k=bz_grid, bands=[1])
 
     ndarrays_regression.check(
         {

quant_met-0.0.20/src/quant_met/mean_field/quantum_metric.py

@@ -1,69 +0,0 @@
-# SPDX-FileCopyrightText: 2024 Tjark Sievers
-#
-# SPDX-License-Identifier: MIT
-
-"""Functions to calculate the quantum metric."""
-
-import numpy as np
-import numpy.typing as npt
-
-from quant_met.mean_field.hamiltonians.base_hamiltonian import BaseHamiltonian
-from quant_met.parameters import GenericParameters
-
-
-def quantum_metric(
-    h: BaseHamiltonian[GenericParameters], k: npt.NDArray[np.floating], bands: list[int]
-) -> npt.NDArray[np.floating]:
-    """Calculate the quantum metric (geometric tensor) for specified bands.
-
-    This function computes the quantum geometric tensor associated with
-    the specified bands of a given Hamiltonian over a grid of k-points.
-    The output is a 2x2 matrix representing the quantum metric.
-
-    Parameters
-    ----------
-    h : BaseHamiltonian
-        Hamiltonian object used to compute Bloch states and their derivatives.
-    k : numpy.ndarray
-        Array of k points in the Brillouin zone.
-    bands : list of int
-        Indices of the bands for which the quantum metric is to be calculated.
-
-    Returns
-    -------
-    :class:`numpy.ndarray`
-        A 2x2 matrix representing the quantum metric.
-
-    Raises
-    ------
-    ValueError
-        If `bands` contains invalid indices or `k_grid` is empty.
-    """
-    energies, bloch = h.diagonalize_nonint(k)
-
-    number_k_points = len(k)
-
-    quantum_geom_tensor = np.zeros(shape=(2, 2), dtype=np.complex128)
-
-    for band in bands:
-        for i, direction_1 in enumerate(["x", "y"]):
-            h_derivative_direction_1 = h.hamiltonian_derivative(k=k, direction=direction_1)
-            for j, direction_2 in enumerate(["x", "y"]):
-                h_derivative_direction_2 = h.hamiltonian_derivative(k=k, direction=direction_2)
-                for k_index in range(len(k)):
-                    for n in [i for i in range(h.number_of_bands) if i != band]:
-                        quantum_geom_tensor[i, j] += (
-                            (
-                                bloch[k_index][:, band].conjugate()
-                                @ h_derivative_direction_1[k_index]
-                                @ bloch[k_index][:, n]
-                            )
-                            * (
-                                bloch[k_index][:, n].conjugate()
-                                @ h_derivative_direction_2[k_index]
-                                @ bloch[k_index][:, band]
-                            )
-                            / (energies[k_index][band] - energies[k_index][n]) ** 2
-                        )
-
-    return np.real(quantum_geom_tensor) / number_k_points